Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:56:46 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 107 32 9 3133 496 85 Max 108 33 10 3136 519 88 Sum 3885 1153 349 112847 18279 3105 bravais-lattice index = 14 lattice parameter (alat) = 8.6895 a.u. unit-cell volume = 406.8640 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 50.00 number of Kohn-Sham states= 60 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.689527 celldm(2)= 1.000000 celldm(3)= 0.620099 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.620099 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.612646 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) V 13.00 50.94150 V( 1.00) 8 Sym. Ops., with inversion, found (note: 8 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [1,1,0] cryst. s( 3) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 3) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,-1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 7) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s( 8) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [1,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,-1,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [1,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,-1,0] Cartesian axes number of k points= 45 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.2015808), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.4031616), wk = 0.0100000 k( 4) = ( 0.0000000 0.0000000 0.6047424), wk = 0.0100000 k( 5) = ( 0.0000000 0.0000000 -0.8063232), wk = 0.0050000 k( 6) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.2000000 0.2015808), wk = 0.0400000 k( 8) = ( 0.0000000 0.2000000 0.4031616), wk = 0.0400000 k( 9) = ( 0.0000000 0.2000000 0.6047424), wk = 0.0400000 k( 10) = ( 0.0000000 0.2000000 -0.8063232), wk = 0.0200000 k( 11) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0200000 k( 12) = ( 0.0000000 0.4000000 0.2015808), wk = 0.0400000 k( 13) = ( 0.0000000 0.4000000 0.4031616), wk = 0.0400000 k( 14) = ( 0.0000000 0.4000000 0.6047424), wk = 0.0400000 k( 15) = ( 0.0000000 0.4000000 -0.8063232), wk = 0.0200000 k( 16) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0100000 k( 17) = ( 0.2000000 0.2000000 0.2015808), wk = 0.0200000 k( 18) = ( 0.2000000 0.2000000 0.4031616), wk = 0.0200000 k( 19) = ( 0.2000000 0.2000000 0.6047424), wk = 0.0200000 k( 20) = ( 0.2000000 0.2000000 -0.8063232), wk = 0.0100000 k( 21) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0200000 k( 22) = ( 0.2000000 0.4000000 0.2015808), wk = 0.0400000 k( 23) = ( 0.2000000 0.4000000 0.4031616), wk = 0.0400000 k( 24) = ( 0.2000000 0.4000000 0.6047424), wk = 0.0400000 k( 25) = ( 0.2000000 0.4000000 -0.8063232), wk = 0.0200000 k( 26) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0100000 k( 27) = ( 0.4000000 0.4000000 0.2015808), wk = 0.0200000 k( 28) = ( 0.4000000 0.4000000 0.4031616), wk = 0.0200000 k( 29) = ( 0.4000000 0.4000000 0.6047424), wk = 0.0200000 k( 30) = ( 0.4000000 0.4000000 -0.8063232), wk = 0.0100000 k( 31) = ( -0.2000000 0.2000000 -0.0000000), wk = 0.0100000 k( 32) = ( -0.2000000 0.2000000 -0.2015808), wk = 0.0200000 k( 33) = ( -0.2000000 0.2000000 -0.4031616), wk = 0.0200000 k( 34) = ( -0.2000000 0.2000000 -0.6047424), wk = 0.0200000 k( 35) = ( -0.2000000 0.2000000 0.8063232), wk = 0.0100000 k( 36) = ( -0.2000000 0.4000000 -0.0000000), wk = 0.0200000 k( 37) = ( -0.2000000 0.4000000 -0.2015808), wk = 0.0400000 k( 38) = ( -0.2000000 0.4000000 -0.4031616), wk = 0.0400000 k( 39) = ( -0.2000000 0.4000000 -0.6047424), wk = 0.0400000 k( 40) = ( -0.2000000 0.4000000 0.8063232), wk = 0.0200000 k( 41) = ( -0.4000000 0.4000000 -0.0000000), wk = 0.0100000 k( 42) = ( -0.4000000 0.4000000 -0.2015808), wk = 0.0200000 k( 43) = ( -0.4000000 0.4000000 -0.4031616), wk = 0.0200000 k( 44) = ( -0.4000000 0.4000000 -0.6047424), wk = 0.0200000 k( 45) = ( -0.4000000 0.4000000 0.8063232), wk = 0.0100000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0100000 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0100000 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0050000 k( 6) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.2000000 0.1250000), wk = 0.0400000 k( 8) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0400000 k( 9) = ( 0.0000000 0.2000000 0.3750000), wk = 0.0400000 k( 10) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0200000 k( 11) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0200000 k( 12) = ( 0.0000000 0.4000000 0.1250000), wk = 0.0400000 k( 13) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0400000 k( 14) = ( 0.0000000 0.4000000 0.3750000), wk = 0.0400000 k( 15) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0200000 k( 16) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0100000 k( 17) = ( 0.2000000 0.2000000 0.1250000), wk = 0.0200000 k( 18) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0200000 k( 19) = ( 0.2000000 0.2000000 0.3750000), wk = 0.0200000 k( 20) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0100000 k( 21) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0200000 k( 22) = ( 0.2000000 0.4000000 0.1250000), wk = 0.0400000 k( 23) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0400000 k( 24) = ( 0.2000000 0.4000000 0.3750000), wk = 0.0400000 k( 25) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0200000 k( 26) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0100000 k( 27) = ( 0.4000000 0.4000000 0.1250000), wk = 0.0200000 k( 28) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0200000 k( 29) = ( 0.4000000 0.4000000 0.3750000), wk = 0.0200000 k( 30) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0100000 k( 31) = ( -0.2000000 0.2000000 -0.0000000), wk = 0.0100000 k( 32) = ( -0.2000000 0.2000000 -0.1250000), wk = 0.0200000 k( 33) = ( -0.2000000 0.2000000 -0.2500000), wk = 0.0200000 k( 34) = ( -0.2000000 0.2000000 -0.3750000), wk = 0.0200000 k( 35) = ( -0.2000000 0.2000000 0.5000000), wk = 0.0100000 k( 36) = ( -0.2000000 0.4000000 -0.0000000), wk = 0.0200000 k( 37) = ( -0.2000000 0.4000000 -0.1250000), wk = 0.0400000 k( 38) = ( -0.2000000 0.4000000 -0.2500000), wk = 0.0400000 k( 39) = ( -0.2000000 0.4000000 -0.3750000), wk = 0.0400000 k( 40) = ( -0.2000000 0.4000000 0.5000000), wk = 0.0200000 k( 41) = ( -0.4000000 0.4000000 -0.0000000), wk = 0.0100000 k( 42) = ( -0.4000000 0.4000000 -0.1250000), wk = 0.0200000 k( 43) = ( -0.4000000 0.4000000 -0.2500000), wk = 0.0200000 k( 44) = ( -0.4000000 0.4000000 -0.3750000), wk = 0.0200000 k( 45) = ( -0.4000000 0.4000000 0.5000000), wk = 0.0100000 Dense grid: 112847 G-vectors FFT dimensions: ( 72, 72, 45) Smooth grid: 18279 G-vectors FFT dimensions: ( 40, 40, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 136, 60) NL pseudopotentials 0.13 Mb ( 68, 124) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3136) G-vector shells 0.01 Mb ( 1414) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.50 Mb ( 136, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.23 Mb ( 124, 2, 60) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 49.99818, renormalised to 50.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 32.8 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 6.0 secs total energy = -419.19544426 Ry Harris-Foulkes estimate = -421.62460761 Ry estimated scf accuracy < 3.01212974 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.02E-03, avg # of iterations = 4.4 total cpu time spent up to now is 12.6 secs total energy = -414.48399683 Ry Harris-Foulkes estimate = -427.73957691 Ry estimated scf accuracy < 62.09431358 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.02E-03, avg # of iterations = 5.3 total cpu time spent up to now is 19.8 secs total energy = -421.18213764 Ry Harris-Foulkes estimate = -421.32951166 Ry estimated scf accuracy < 0.67193279 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-03, avg # of iterations = 1.6 total cpu time spent up to now is 22.8 secs total energy = -421.08756723 Ry Harris-Foulkes estimate = -421.19945698 Ry estimated scf accuracy < 0.36024496 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-04, avg # of iterations = 3.2 total cpu time spent up to now is 26.6 secs total energy = -421.13399407 Ry Harris-Foulkes estimate = -421.13873374 Ry estimated scf accuracy < 0.05564538 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-04, avg # of iterations = 5.3 total cpu time spent up to now is 31.6 secs total energy = -421.14894696 Ry Harris-Foulkes estimate = -421.15418022 Ry estimated scf accuracy < 0.05717541 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-04, avg # of iterations = 1.3 total cpu time spent up to now is 34.5 secs total energy = -421.15137923 Ry Harris-Foulkes estimate = -421.15137968 Ry estimated scf accuracy < 0.00173035 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-06, avg # of iterations = 4.8 total cpu time spent up to now is 39.9 secs total energy = -421.15194252 Ry Harris-Foulkes estimate = -421.15234731 Ry estimated scf accuracy < 0.00171212 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-06, avg # of iterations = 1.9 total cpu time spent up to now is 43.0 secs total energy = -421.15197092 Ry Harris-Foulkes estimate = -421.15217122 Ry estimated scf accuracy < 0.00068356 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-06, avg # of iterations = 4.1 total cpu time spent up to now is 47.3 secs total energy = -421.15208618 Ry Harris-Foulkes estimate = -421.15209749 Ry estimated scf accuracy < 0.00028490 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.70E-07, avg # of iterations = 2.2 total cpu time spent up to now is 50.6 secs total energy = -421.15205757 Ry Harris-Foulkes estimate = -421.15211455 Ry estimated scf accuracy < 0.00030982 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.70E-07, avg # of iterations = 1.0 total cpu time spent up to now is 53.4 secs total energy = -421.15205326 Ry Harris-Foulkes estimate = -421.15207030 Ry estimated scf accuracy < 0.00010846 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-07, avg # of iterations = 2.6 total cpu time spent up to now is 56.8 secs total energy = -421.15205533 Ry Harris-Foulkes estimate = -421.15206006 Ry estimated scf accuracy < 0.00002667 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.33E-08, avg # of iterations = 4.4 total cpu time spent up to now is 61.4 secs total energy = -421.15206307 Ry Harris-Foulkes estimate = -421.15206474 Ry estimated scf accuracy < 0.00000863 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-08, avg # of iterations = 2.7 total cpu time spent up to now is 64.8 secs total energy = -421.15206391 Ry Harris-Foulkes estimate = -421.15206395 Ry estimated scf accuracy < 0.00000054 Ry iteration # 16 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 4.8 total cpu time spent up to now is 70.7 secs total energy = -421.15206437 Ry Harris-Foulkes estimate = -421.15206438 Ry estimated scf accuracy < 0.00000007 Ry iteration # 17 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-10, avg # of iterations = 4.0 total cpu time spent up to now is 74.7 secs total energy = -421.15206436 Ry Harris-Foulkes estimate = -421.15206438 Ry estimated scf accuracy < 0.00000008 Ry iteration # 18 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-10, avg # of iterations = 1.5 total cpu time spent up to now is 77.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2311 PWs) bands (ev): -54.9188 -54.9188 -54.9104 -54.9104 -29.2697 -29.2697 -29.2168 -29.2168 -28.4643 -28.4643 -28.4554 -28.4554 -28.3659 -28.3659 -28.3156 -28.3156 -9.2711 -9.2711 -7.8757 -7.8757 -7.4264 -7.4264 -7.4034 -7.4034 3.1001 3.1001 3.7002 3.7002 4.1252 4.1252 5.4644 5.4644 5.4683 5.4683 6.3063 6.3063 6.3107 6.3107 7.2761 7.2761 8.5874 8.5874 8.6945 8.6945 8.7185 8.7185 9.1708 9.1708 10.2880 10.2880 10.3409 10.3409 10.8650 10.8650 10.8821 10.8821 10.9418 10.9418 12.7418 12.7418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4688 0.4688 0.2004 0.2004 0.0031 0.0031 0.0000 0.0000 k = 0.0000 0.0000 0.2016 ( 2288 PWs) bands (ev): -54.9138 -54.9138 -54.9060 -54.9060 -29.2818 -29.2818 -29.2349 -29.2349 -28.4912 -28.4912 -28.4709 -28.4709 -28.3687 -28.3687 -28.3118 -28.3118 -9.1139 -9.1139 -7.8013 -7.8013 -7.4711 -7.4711 -7.4503 -7.4503 3.3297 3.3297 3.8641 3.8641 4.3148 4.3148 5.1403 5.1403 5.1425 5.1425 6.7177 6.7177 6.7237 6.7237 6.7418 6.7418 7.8591 7.8591 8.3212 8.3212 8.3439 8.3439 9.1319 9.1319 10.5287 10.5287 10.7133 10.7133 10.8193 10.8193 11.1089 11.1089 11.1193 11.1193 12.9048 12.9048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9622 0.9622 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4032 ( 2292 PWs) bands (ev): -54.9014 -54.9014 -54.8954 -54.8954 -29.3180 -29.3180 -29.2860 -29.2860 -28.5476 -28.5476 -28.5214 -28.5214 -28.3532 -28.3532 -28.3022 -28.3022 -8.6984 -8.6984 -7.6470 -7.6470 -7.5798 -7.5798 -7.5655 -7.5655 3.9145 3.9145 4.2567 4.2567 4.8670 4.8670 4.8765 4.8765 4.8871 4.8871 5.7090 5.7090 6.6112 6.6112 7.1969 7.1969 7.2122 7.2122 7.5187 7.5187 7.5313 7.5313 8.7922 8.7922 10.7257 10.7257 10.8606 10.8606 11.3413 11.3413 11.5656 11.5656 11.5699 11.5699 12.5831 12.5831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5498 0.5498 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6047 ( 2296 PWs) bands (ev): -54.8885 -54.8885 -54.8853 -54.8853 -29.3637 -29.3637 -29.3485 -29.3485 -28.5891 -28.5891 -28.5720 -28.5720 -28.3244 -28.3244 -28.2957 -28.2957 -8.1769 -8.1769 -7.6925 -7.6925 -7.6838 -7.6838 -7.5765 -7.5765 4.4433 4.4433 4.5576 4.5576 4.9842 4.9842 4.9983 4.9983 5.0885 5.0885 5.6468 5.6468 5.7341 5.7341 6.5238 6.5238 6.5425 6.5425 7.5227 7.5227 7.5265 7.5265 7.9285 7.9285 11.0031 11.0031 11.2721 11.2721 11.8100 11.8100 11.9146 11.9146 11.9146 11.9146 12.0952 12.0952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.8063 ( 2324 PWs) bands (ev): -54.8822 -54.8822 -54.8821 -54.8821 -29.3814 -29.3814 -29.3814 -29.3814 -28.5967 -28.5967 -28.5966 -28.5966 -28.3022 -28.3022 -28.3022 -28.3022 -7.7535 -7.7535 -7.7535 -7.7535 -7.7340 -7.7340 -7.7340 -7.7340 4.4795 4.4795 4.4795 4.4795 5.2704 5.2704 5.2704 5.2704 5.2853 5.2853 5.2853 5.2853 5.9558 5.9558 5.9558 5.9558 6.8124 6.8124 6.8124 6.8124 7.5893 7.5893 7.5893 7.5893 11.5215 11.5215 11.5215 11.5215 11.7434 11.7434 11.7434 11.7434 12.0348 12.0348 12.0348 12.0348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 2277 PWs) bands (ev): -54.9180 -54.9180 -54.9112 -54.9112 -29.2647 -29.2647 -29.2219 -29.2219 -28.4616 -28.4616 -28.4534 -28.4534 -28.3645 -28.3645 -28.3227 -28.3227 -9.1349 -9.1349 -7.9449 -7.9449 -7.5119 -7.5119 -7.4417 -7.4417 3.3542 3.3542 3.8311 3.8311 4.3877 4.3877 5.4834 5.4834 5.4949 5.4949 6.0720 6.0720 6.2115 6.2115 7.2872 7.2872 7.9478 7.9478 8.3076 8.3076 8.4090 8.4090 9.0514 9.0514 10.4957 10.4957 10.6633 10.6633 11.0316 11.0316 11.1096 11.1096 11.2409 11.2409 12.8335 12.8335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.2016 ( 2285 PWs) bands (ev): -54.9130 -54.9130 -54.9067 -54.9067 -29.2775 -29.2775 -29.2393 -29.2393 -28.4895 -28.4895 -28.4700 -28.4700 -28.3653 -28.3653 -28.3184 -28.3184 -8.9859 -8.9859 -7.8589 -7.8589 -7.5557 -7.5557 -7.4837 -7.4837 3.5624 3.5624 4.0036 4.0036 4.4991 4.4991 5.1071 5.1071 5.2660 5.2660 6.4479 6.4479 6.4936 6.4936 6.8637 6.8637 7.3986 7.3986 8.0941 8.0941 8.1954 8.1954 8.9662 8.9662 10.7997 10.7997 10.8636 10.8636 11.0345 11.0345 11.1455 11.1455 11.3754 11.3754 12.7393 12.7393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9908 0.9908 0.4942 0.4942 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.4032 ( 2301 PWs) bands (ev): -54.9008 -54.9008 -54.8960 -54.8960 -29.3157 -29.3157 -29.2886 -29.2886 -28.5473 -28.5473 -28.5213 -28.5213 -28.3490 -28.3490 -28.3072 -28.3072 -8.5991 -8.5991 -7.6933 -7.6933 -7.6395 -7.6395 -7.5821 -7.5821 4.0433 4.0433 4.4137 4.4137 4.6559 4.6559 4.8229 4.8229 5.4009 5.4009 5.6891 5.6891 6.1297 6.1297 6.9753 6.9753 6.9935 6.9935 7.6597 7.6597 7.6822 7.6822 8.7496 8.7496 10.6660 10.6660 11.1201 11.1201 11.4341 11.4341 11.4625 11.4625 11.7278 11.7278 12.4757 12.4757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.6047 ( 2290 PWs) bands (ev): -54.8882 -54.8882 -54.8856 -54.8856 -29.3644 -29.3644 -29.3482 -29.3482 -28.5916 -28.5916 -28.5694 -28.5694 -28.3220 -28.3220 -28.2981 -28.2981 -8.1503 -8.1503 -7.7957 -7.7957 -7.6558 -7.6558 -7.5234 -7.5234 4.4530 4.4530 4.4821 4.4821 4.5953 4.5953 4.9238 4.9238 5.2960 5.2960 5.5477 5.5477 6.0612 6.0612 6.5843 6.5843 6.7746 6.7746 7.3750 7.3750 7.5130 7.5130 8.1446 8.1446 10.7447 10.7447 11.3868 11.3868 11.5102 11.5102 11.8124 11.8124 12.0631 12.0631 12.2303 12.2303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.8063 ( 2292 PWs) bands (ev): -54.8821 -54.8821 -54.8821 -54.8821 -29.3873 -29.3873 -29.3761 -29.3761 -28.6057 -28.6057 -28.5875 -28.5875 -28.3049 -28.3049 -28.2993 -28.2993 -7.9026 -7.9026 -7.8993 -7.8993 -7.5843 -7.5843 -7.5715 -7.5715 4.3299 4.3299 4.3341 4.3341 4.8008 4.8008 4.8060 4.8060 5.5961 5.5961 5.5982 5.5982 6.1911 6.1911 6.2084 6.2084 7.1770 7.1770 7.1873 7.1873 7.4647 7.4647 7.4668 7.4668 11.1305 11.1305 11.1461 11.1461 11.7320 11.7320 11.7425 11.7425 12.1648 12.1648 12.1906 12.1906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 2271 PWs) bands (ev): -54.9159 -54.9159 -54.9133 -54.9133 -29.2515 -29.2515 -29.2351 -29.2351 -28.4556 -28.4556 -28.4517 -28.4517 -28.3565 -28.3565 -28.3399 -28.3399 -8.7646 -8.7646 -8.2852 -8.2852 -7.5641 -7.5641 -7.5088 -7.5088 3.8439 3.8439 4.0421 4.0421 5.2340 5.2340 5.5203 5.5203 5.5323 5.5323 5.7192 5.7192 5.8722 5.8722 6.5611 6.5611 7.4220 7.4220 7.7960 7.7960 8.3143 8.3143 8.6559 8.6559 10.8001 10.8001 10.9066 10.9066 11.3352 11.3352 11.4059 11.4059 11.8065 11.8065 12.3844 12.3844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9905 0.9905 0.0398 0.0398 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.2016 ( 2271 PWs) bands (ev): -54.9110 -54.9110 -54.9086 -54.9086 -29.2666 -29.2666 -29.2504 -29.2504 -28.4862 -28.4862 -28.4696 -28.4696 -28.3542 -28.3542 -28.3346 -28.3346 -8.6378 -8.6378 -8.1851 -8.1851 -7.5944 -7.5944 -7.5419 -7.5419 4.0354 4.0354 4.2389 4.2389 4.9371 4.9371 5.0394 5.0394 5.5635 5.5635 6.0609 6.0609 6.2611 6.2611 6.5649 6.5649 6.8333 6.8333 7.3709 7.3709 8.3402 8.3402 8.6698 8.6698 10.9617 10.9617 11.0552 11.0552 11.4282 11.4282 11.4667 11.4667 11.8080 11.8080 12.3148 12.3148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.4032 ( 2278 PWs) bands (ev): -54.8993 -54.8993 -54.8975 -54.8975 -29.3107 -29.3107 -29.2941 -29.2941 -28.5466 -28.5466 -28.5213 -28.5213 -28.3378 -28.3378 -28.3196 -28.3196 -8.3319 -8.3319 -7.9860 -7.9860 -7.6291 -7.6291 -7.6042 -7.6042 4.3766 4.3766 4.6592 4.6592 4.7074 4.7074 4.7669 4.7669 5.4971 5.4971 5.5828 5.5828 5.9999 5.9999 6.4855 6.4855 6.8449 6.8449 7.4033 7.4033 8.0928 8.0928 8.4787 8.4787 10.8395 10.8395 11.1548 11.1548 11.5759 11.5759 11.6785 11.6785 11.9862 11.9862 12.2159 12.2159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8523 0.8523 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.6047 ( 2293 PWs) bands (ev): -54.8874 -54.8874 -54.8864 -54.8864 -29.3656 -29.3656 -29.3479 -29.3479 -28.5947 -28.5947 -28.5661 -28.5661 -28.3163 -28.3163 -28.3037 -28.3037 -8.0721 -8.0721 -7.9477 -7.9477 -7.5812 -7.5812 -7.5172 -7.5172 4.2274 4.2274 4.3849 4.3849 4.5793 4.5793 4.7582 4.7582 5.3444 5.3444 5.7966 5.7966 6.0663 6.0663 6.5972 6.5972 7.1091 7.1091 7.2563 7.2563 7.7952 7.7952 8.3073 8.3073 10.4966 10.4966 10.8857 10.8857 11.6448 11.6448 11.8156 11.8156 12.2072 12.2072 12.2591 12.2591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1618 0.1618 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.8063 ( 2298 PWs) bands (ev): -54.8821 -54.8821 -54.8821 -54.8821 -29.3913 -29.3913 -29.3731 -29.3731 -28.6112 -28.6112 -28.5819 -28.5819 -28.3064 -28.3064 -28.2975 -28.2975 -7.9944 -7.9944 -7.9940 -7.9940 -7.4785 -7.4785 -7.4627 -7.4627 3.9851 3.9851 3.9894 3.9894 4.7896 4.7896 4.7920 4.7920 5.5850 5.5850 5.6104 5.6104 6.5386 6.5386 6.5533 6.5533 7.0896 7.0896 7.0943 7.0943 7.9897 7.9897 7.9991 7.9991 10.5101 10.5101 10.5240 10.5240 11.7187 11.7187 11.7338 11.7338 12.2881 12.2881 12.3133 12.3133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 2269 PWs) bands (ev): -54.9173 -54.9173 -54.9118 -54.9118 -29.2608 -29.2608 -29.2262 -29.2262 -28.4618 -28.4618 -28.4518 -28.4518 -28.3620 -28.3620 -28.3270 -28.3270 -9.0207 -9.0207 -8.0292 -8.0292 -7.5537 -7.5537 -7.4639 -7.4639 3.3600 3.3600 4.0429 4.0429 4.6090 4.6090 5.4459 5.4459 5.5345 5.5345 5.7835 5.7835 6.4085 6.4085 7.3289 7.3289 7.6888 7.6888 8.1002 8.1002 8.2130 8.2130 8.9458 8.9458 10.2919 10.2919 10.8697 10.8697 10.8907 10.8907 11.3772 11.3772 11.5143 11.5143 12.7427 12.7427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3837 0.3837 0.1180 0.1180 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2016 ( 2281 PWs) bands (ev): -54.9124 -54.9124 -54.9073 -54.9073 -29.2741 -29.2741 -29.2430 -29.2430 -28.4888 -28.4888 -28.4705 -28.4705 -28.3615 -28.3615 -28.3228 -28.3228 -8.8777 -8.8777 -7.9369 -7.9369 -7.5907 -7.5907 -7.5072 -7.5072 3.5493 3.5493 4.2360 4.2360 4.6084 4.6084 5.0846 5.0846 5.3344 5.3344 6.2006 6.2006 6.7029 6.7029 6.7600 6.7600 7.2857 7.2857 8.0177 8.0177 8.0892 8.0892 8.7466 8.7466 10.5978 10.5978 10.9038 10.9038 11.0522 11.0522 11.4833 11.4833 11.5549 11.5549 12.6367 12.6367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0485 0.0485 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.4032 ( 2291 PWs) bands (ev): -54.9003 -54.9003 -54.8964 -54.8964 -29.3138 -29.3138 -29.2908 -29.2908 -28.5466 -28.5466 -28.5223 -28.5223 -28.3451 -28.3451 -28.3110 -28.3110 -8.5123 -8.5123 -7.7603 -7.7603 -7.6419 -7.6419 -7.6127 -7.6127 4.0007 4.0007 4.5217 4.5217 4.6104 4.6104 4.8702 4.8702 5.5160 5.5160 5.6440 5.6440 6.1715 6.1715 6.6935 6.6935 7.1876 7.1876 7.4220 7.4220 7.8805 7.8805 8.6688 8.6688 10.6922 10.6922 11.0582 11.0582 11.3368 11.3368 11.7287 11.7287 11.7853 11.7853 12.3836 12.3836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.6047 ( 2297 PWs) bands (ev): -54.8879 -54.8879 -54.8858 -54.8858 -29.3643 -29.3643 -29.3486 -29.3486 -28.5921 -28.5921 -28.5692 -28.5692 -28.3200 -28.3200 -28.3001 -28.3001 -8.1205 -8.1205 -7.7712 -7.7712 -7.7227 -7.7227 -7.5072 -7.5072 4.3486 4.3486 4.4507 4.4507 4.6079 4.6079 4.7860 4.7860 5.0288 5.0288 5.9390 5.9390 6.2107 6.2107 6.5966 6.5966 6.6569 6.6569 7.5239 7.5239 7.5436 7.5436 8.2906 8.2906 10.6308 10.6308 11.4357 11.4357 11.5725 11.5725 11.6735 11.6735 11.9099 11.9099 12.3325 12.3325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.8063 ( 2298 PWs) bands (ev): -54.8821 -54.8821 -54.8821 -54.8821 -29.3882 -29.3882 -29.3754 -29.3754 -28.6070 -28.6070 -28.5863 -28.5863 -28.3053 -28.3053 -28.2990 -28.2990 -7.9977 -7.9977 -7.7684 -7.7684 -7.7110 -7.7110 -7.4692 -7.4692 4.0508 4.0508 4.6446 4.6446 4.7513 4.7513 4.7740 4.7740 4.7966 4.7966 5.9616 5.9616 6.3198 6.3198 6.4450 6.4450 7.1403 7.1403 7.2898 7.2898 7.6016 7.6016 7.7092 7.7092 10.7701 10.7701 11.4126 11.4126 11.6497 11.6497 11.7329 11.7329 11.8098 11.8098 12.3983 12.3983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 2277 PWs) bands (ev): -54.9156 -54.9156 -54.9135 -54.9135 -29.2505 -29.2505 -29.2372 -29.2372 -28.4586 -28.4586 -28.4533 -28.4533 -28.3527 -28.3527 -28.3386 -28.3386 -8.7136 -8.7136 -8.3231 -8.3231 -7.5667 -7.5667 -7.5186 -7.5186 3.5802 3.5802 3.9655 3.9655 5.2888 5.2888 5.4602 5.4602 5.5144 5.5144 5.8865 5.8865 6.2633 6.2633 6.9233 6.9233 7.5343 7.5343 7.8971 7.8971 7.9487 7.9487 8.4481 8.4481 10.5381 10.5381 10.8493 10.8493 11.0714 11.0714 11.3746 11.3746 11.9979 11.9979 12.4418 12.4418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7373 0.7373 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.2016 ( 2284 PWs) bands (ev): -54.9108 -54.9108 -54.9089 -54.9089 -29.2654 -29.2654 -29.2523 -29.2523 -28.4866 -28.4866 -28.4728 -28.4728 -28.3504 -28.3504 -28.3345 -28.3345 -8.5874 -8.5874 -8.2177 -8.2177 -7.5976 -7.5976 -7.5552 -7.5552 3.7597 3.7597 4.1570 4.1570 4.8544 4.8544 5.0147 5.0147 5.7682 5.7682 6.3385 6.3385 6.4213 6.4213 6.8019 6.8019 7.0966 7.0966 7.4173 7.4173 8.0578 8.0578 8.3780 8.3780 10.7995 10.7995 11.0064 11.0064 11.1298 11.1298 11.4706 11.4706 11.9399 11.9399 12.3397 12.3397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9909 0.9909 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.4032 ( 2280 PWs) bands (ev): -54.8991 -54.8991 -54.8976 -54.8976 -29.3094 -29.3094 -29.2956 -29.2956 -28.5453 -28.5453 -28.5244 -28.5244 -28.3353 -28.3353 -28.3206 -28.3206 -8.2816 -8.2816 -7.9904 -7.9904 -7.6443 -7.6443 -7.6324 -7.6324 4.1600 4.1600 4.4944 4.4944 4.5791 4.5791 4.6506 4.6506 5.5857 5.5857 5.9765 5.9765 6.2481 6.2481 6.7078 6.7078 6.9774 6.9774 7.3311 7.3311 7.9794 7.9794 8.3475 8.3475 10.9124 10.9124 11.1485 11.1485 11.3207 11.3207 11.6702 11.6702 11.9306 11.9306 12.1511 12.1511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0264 0.0264 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.6047 ( 2283 PWs) bands (ev): -54.8873 -54.8873 -54.8865 -54.8865 -29.3640 -29.3640 -29.3492 -29.3492 -28.5927 -28.5927 -28.5689 -28.5689 -28.3152 -28.3152 -28.3049 -28.3049 -8.0324 -8.0324 -7.8983 -7.8983 -7.6420 -7.6420 -7.5432 -7.5432 4.1927 4.1927 4.3013 4.3013 4.5478 4.5478 4.6895 4.6895 5.2193 5.2193 5.7655 5.7655 6.3143 6.3143 6.4973 6.4973 7.1226 7.1226 7.4105 7.4105 7.9435 7.9435 8.3717 8.3717 10.6045 10.6045 11.0349 11.0349 11.5883 11.5883 11.7431 11.7431 11.9686 11.9686 12.2111 12.2111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.8063 ( 2298 PWs) bands (ev): -54.8821 -54.8821 -54.8821 -54.8821 -29.3895 -29.3895 -29.3744 -29.3744 -28.6089 -28.6089 -28.5845 -28.5845 -28.3060 -28.3060 -28.2985 -28.2985 -7.9978 -7.9978 -7.9040 -7.9040 -7.5641 -7.5641 -7.4618 -7.4618 3.9215 3.9215 4.1260 4.1260 4.7280 4.7280 4.7467 4.7467 5.1832 5.1832 5.7361 5.7361 6.3159 6.3159 6.3567 6.3567 7.3143 7.3143 7.5404 7.5404 7.9859 7.9859 8.2153 8.2153 10.4987 10.4987 10.8304 10.8304 11.7226 11.7226 11.7392 11.7392 11.9852 11.9852 12.2855 12.2855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9180 0.9180 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 2264 PWs) bands (ev): -54.9149 -54.9149 -54.9142 -54.9142 -29.2472 -29.2472 -29.2421 -29.2421 -28.4608 -28.4608 -28.4581 -28.4581 -28.3444 -28.3444 -28.3387 -28.3387 -8.5836 -8.5836 -8.4329 -8.4329 -7.5624 -7.5624 -7.5420 -7.5420 3.4191 3.4191 3.5970 3.5970 5.4128 5.4128 5.4429 5.4429 5.7853 5.7853 6.2166 6.2166 6.6995 6.6995 7.1625 7.1625 7.5366 7.5366 7.8031 7.8031 7.9781 7.9781 8.1302 8.1302 10.2577 10.2577 10.5230 10.5230 10.8897 10.8897 11.0771 11.0771 12.2999 12.2999 12.4588 12.4588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1258 0.1258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.2016 ( 2268 PWs) bands (ev): -54.9102 -54.9102 -54.9094 -54.9094 -29.2622 -29.2622 -29.2567 -29.2567 -28.4859 -28.4859 -28.4790 -28.4790 -28.3426 -28.3426 -28.3362 -28.3362 -8.4602 -8.4602 -8.3169 -8.3169 -7.5974 -7.5974 -7.5810 -7.5810 3.5953 3.5953 3.7744 3.7744 4.8566 4.8566 4.9329 4.9329 6.2872 6.2872 6.8011 6.8011 6.8748 6.8748 7.0849 7.0849 7.3169 7.3169 7.4068 7.4068 7.6119 7.6119 7.8670 7.8670 10.5744 10.5744 10.8159 10.8159 10.9945 10.9945 11.1392 11.1392 12.1768 12.1768 12.3200 12.3200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9702 0.9702 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.4032 ( 2285 PWs) bands (ev): -54.8986 -54.8986 -54.8981 -54.8981 -29.3060 -29.3060 -29.2994 -29.2994 -28.5416 -28.5416 -28.5310 -28.5310 -28.3298 -28.3298 -28.3237 -28.3237 -8.1581 -8.1581 -8.0375 -8.0375 -7.6788 -7.6788 -7.6702 -7.6702 4.0097 4.0097 4.1763 4.1763 4.4114 4.4114 4.4699 4.4699 6.0345 6.0345 6.2627 6.2627 6.7060 6.7060 6.9600 6.9600 7.1948 7.1948 7.2738 7.2738 7.7473 7.7473 8.0204 8.0204 11.0821 11.0821 11.1140 11.1140 11.2324 11.2324 11.3465 11.3465 11.8893 11.8893 11.9878 11.9878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.6047 ( 2290 PWs) bands (ev): -54.8870 -54.8870 -54.8867 -54.8867 -29.3602 -29.3602 -29.3526 -29.3526 -28.5875 -28.5875 -28.5751 -28.5751 -28.3126 -28.3126 -28.3078 -28.3078 -7.9230 -7.9230 -7.7783 -7.7783 -7.7734 -7.7734 -7.6374 -7.6374 4.1658 4.1658 4.3019 4.3019 4.3172 4.3172 4.4716 4.4716 5.4067 5.4067 5.6759 5.6759 6.3102 6.3102 6.3973 6.3973 7.4331 7.4331 7.6047 7.6047 8.1568 8.1568 8.3698 8.3698 10.9411 10.9411 11.4035 11.4035 11.4652 11.4652 11.5626 11.5626 11.6460 11.6460 11.9055 11.9055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.8063 ( 2280 PWs) bands (ev): -54.8821 -54.8821 -54.8821 -54.8821 -29.3856 -29.3856 -29.3777 -29.3777 -28.6034 -28.6034 -28.5906 -28.5906 -28.3047 -28.3047 -28.3008 -28.3008 -7.9147 -7.9147 -7.8200 -7.8200 -7.6448 -7.6448 -7.5451 -7.5451 4.0039 4.0039 4.2994 4.2994 4.3434 4.3434 4.5550 4.5550 5.2827 5.2827 5.6445 5.6445 5.9843 5.9843 6.1534 6.1534 7.7091 7.7091 7.7690 7.7690 8.2698 8.2698 8.4275 8.4275 10.7859 10.7859 11.2384 11.2384 11.4941 11.4941 11.7509 11.7509 11.7656 11.7656 11.9428 11.9428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9966 0.9966 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.2000-0.0000 ( 2269 PWs) bands (ev): -54.9173 -54.9173 -54.9118 -54.9118 -29.2608 -29.2608 -29.2262 -29.2262 -28.4618 -28.4618 -28.4518 -28.4518 -28.3620 -28.3620 -28.3270 -28.3270 -9.0207 -9.0207 -8.0292 -8.0292 -7.5538 -7.5538 -7.4639 -7.4639 3.3600 3.3600 4.0429 4.0429 4.6090 4.6090 5.4459 5.4459 5.5345 5.5345 5.7835 5.7835 6.4085 6.4085 7.3289 7.3289 7.6888 7.6888 8.1002 8.1002 8.2130 8.2130 8.9458 8.9458 10.2919 10.2919 10.8698 10.8698 10.8907 10.8907 11.3772 11.3772 11.5143 11.5143 12.7427 12.7427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3835 0.3835 0.1178 0.1178 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.2000-0.2016 ( 2281 PWs) bands (ev): -54.9124 -54.9124 -54.9073 -54.9073 -29.2741 -29.2741 -29.2430 -29.2430 -28.4888 -28.4888 -28.4705 -28.4705 -28.3615 -28.3615 -28.3228 -28.3228 -8.8777 -8.8777 -7.9370 -7.9370 -7.5907 -7.5907 -7.5071 -7.5071 3.5494 3.5494 4.2359 4.2359 4.6084 4.6084 5.0846 5.0846 5.3344 5.3344 6.2006 6.2006 6.7029 6.7029 6.7600 6.7600 7.2858 7.2858 8.0177 8.0177 8.0892 8.0892 8.7466 8.7466 10.5978 10.5978 10.9038 10.9038 11.0522 11.0522 11.4833 11.4833 11.5549 11.5549 12.6367 12.6367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0485 0.0485 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.2000-0.4032 ( 2291 PWs) bands (ev): -54.9003 -54.9003 -54.8964 -54.8964 -29.3138 -29.3138 -29.2908 -29.2908 -28.5466 -28.5466 -28.5223 -28.5223 -28.3451 -28.3451 -28.3110 -28.3110 -8.5123 -8.5123 -7.7604 -7.7604 -7.6419 -7.6419 -7.6126 -7.6126 4.0007 4.0007 4.5218 4.5218 4.6104 4.6104 4.8702 4.8702 5.5160 5.5160 5.6440 5.6440 6.1715 6.1715 6.6934 6.6934 7.1877 7.1877 7.4220 7.4220 7.8805 7.8805 8.6688 8.6688 10.6922 10.6922 11.0582 11.0582 11.3368 11.3368 11.7287 11.7287 11.7853 11.7853 12.3836 12.3836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.2000-0.6047 ( 2297 PWs) bands (ev): -54.8879 -54.8879 -54.8858 -54.8858 -29.3643 -29.3643 -29.3486 -29.3486 -28.5921 -28.5921 -28.5692 -28.5692 -28.3200 -28.3200 -28.3001 -28.3001 -8.1205 -8.1205 -7.7712 -7.7712 -7.7227 -7.7227 -7.5073 -7.5073 4.3486 4.3486 4.4507 4.4507 4.6080 4.6080 4.7860 4.7860 5.0288 5.0288 5.9390 5.9390 6.2107 6.2107 6.5966 6.5966 6.6569 6.6569 7.5239 7.5239 7.5436 7.5436 8.2906 8.2906 10.6308 10.6308 11.4357 11.4357 11.5725 11.5725 11.6735 11.6735 11.9099 11.9099 12.3325 12.3325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.2000 0.8063 ( 2298 PWs) bands (ev): -54.8821 -54.8821 -54.8821 -54.8821 -29.3882 -29.3882 -29.3754 -29.3754 -28.6070 -28.6070 -28.5863 -28.5863 -28.3053 -28.3053 -28.2990 -28.2990 -7.9978 -7.9978 -7.7684 -7.7684 -7.7109 -7.7109 -7.4692 -7.4692 4.0508 4.0508 4.6446 4.6446 4.7513 4.7513 4.7741 4.7741 4.7965 4.7965 5.9617 5.9617 6.3198 6.3198 6.4450 6.4450 7.1403 7.1403 7.2898 7.2898 7.6016 7.6016 7.7091 7.7091 10.7701 10.7701 11.4126 11.4126 11.6497 11.6497 11.7328 11.7328 11.8098 11.8098 12.3983 12.3983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.4000-0.0000 ( 2277 PWs) bands (ev): -54.9156 -54.9156 -54.9135 -54.9135 -29.2505 -29.2505 -29.2372 -29.2372 -28.4586 -28.4586 -28.4533 -28.4533 -28.3526 -28.3526 -28.3386 -28.3386 -8.7136 -8.7136 -8.3231 -8.3231 -7.5667 -7.5667 -7.5186 -7.5186 3.5802 3.5802 3.9654 3.9654 5.2888 5.2888 5.4602 5.4602 5.5144 5.5144 5.8865 5.8865 6.2633 6.2633 6.9233 6.9233 7.5343 7.5343 7.8971 7.8971 7.9487 7.9487 8.4481 8.4481 10.5381 10.5381 10.8493 10.8493 11.0714 11.0714 11.3746 11.3746 11.9979 11.9979 12.4418 12.4418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7372 0.7372 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.4000-0.2016 ( 2284 PWs) bands (ev): -54.9108 -54.9108 -54.9089 -54.9089 -29.2654 -29.2654 -29.2523 -29.2523 -28.4866 -28.4866 -28.4728 -28.4728 -28.3504 -28.3504 -28.3345 -28.3345 -8.5874 -8.5874 -8.2177 -8.2177 -7.5976 -7.5976 -7.5552 -7.5552 3.7597 3.7597 4.1570 4.1570 4.8545 4.8545 5.0147 5.0147 5.7682 5.7682 6.3385 6.3385 6.4213 6.4213 6.8019 6.8019 7.0966 7.0966 7.4173 7.4173 8.0578 8.0578 8.3780 8.3780 10.7995 10.7995 11.0064 11.0064 11.1298 11.1298 11.4706 11.4706 11.9399 11.9399 12.3397 12.3397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9909 0.9909 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.4000-0.4032 ( 2280 PWs) bands (ev): -54.8991 -54.8991 -54.8976 -54.8976 -29.3094 -29.3094 -29.2956 -29.2956 -28.5453 -28.5453 -28.5244 -28.5244 -28.3353 -28.3353 -28.3206 -28.3206 -8.2816 -8.2816 -7.9904 -7.9904 -7.6443 -7.6443 -7.6323 -7.6323 4.1600 4.1600 4.4944 4.4944 4.5790 4.5790 4.6506 4.6506 5.5857 5.5857 5.9765 5.9765 6.2481 6.2481 6.7078 6.7078 6.9774 6.9774 7.3311 7.3311 7.9794 7.9794 8.3475 8.3475 10.9124 10.9124 11.1485 11.1485 11.3207 11.3207 11.6702 11.6702 11.9306 11.9306 12.1511 12.1511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0264 0.0264 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.4000-0.6047 ( 2283 PWs) bands (ev): -54.8873 -54.8873 -54.8865 -54.8865 -29.3640 -29.3640 -29.3492 -29.3492 -28.5927 -28.5927 -28.5689 -28.5689 -28.3152 -28.3152 -28.3049 -28.3049 -8.0325 -8.0325 -7.8982 -7.8982 -7.6419 -7.6419 -7.5432 -7.5432 4.1927 4.1927 4.3013 4.3013 4.5478 4.5478 4.6895 4.6895 5.2193 5.2193 5.7655 5.7655 6.3143 6.3143 6.4973 6.4973 7.1226 7.1226 7.4105 7.4105 7.9435 7.9435 8.3717 8.3717 10.6045 10.6045 11.0349 11.0349 11.5883 11.5883 11.7431 11.7431 11.9686 11.9686 12.2111 12.2111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.4000 0.8063 ( 2298 PWs) bands (ev): -54.8821 -54.8821 -54.8821 -54.8821 -29.3895 -29.3895 -29.3744 -29.3744 -28.6089 -28.6089 -28.5845 -28.5845 -28.3060 -28.3060 -28.2985 -28.2985 -7.9979 -7.9979 -7.9040 -7.9040 -7.5641 -7.5641 -7.4618 -7.4618 3.9215 3.9215 4.1261 4.1261 4.7280 4.7280 4.7467 4.7467 5.1832 5.1832 5.7361 5.7361 6.3159 6.3159 6.3566 6.3566 7.3143 7.3143 7.5404 7.5404 7.9859 7.9859 8.2153 8.2153 10.4987 10.4987 10.8304 10.8304 11.7226 11.7226 11.7392 11.7392 11.9852 11.9852 12.2855 12.2855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9180 0.9180 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.4000-0.0000 ( 2264 PWs) bands (ev): -54.9149 -54.9149 -54.9142 -54.9142 -29.2472 -29.2472 -29.2421 -29.2421 -28.4608 -28.4608 -28.4581 -28.4581 -28.3444 -28.3444 -28.3387 -28.3387 -8.5835 -8.5835 -8.4329 -8.4329 -7.5624 -7.5624 -7.5419 -7.5419 3.4192 3.4192 3.5969 3.5969 5.4128 5.4128 5.4428 5.4428 5.7853 5.7853 6.2165 6.2165 6.6995 6.6995 7.1625 7.1625 7.5366 7.5366 7.8030 7.8030 7.9781 7.9781 8.1303 8.1303 10.2577 10.2577 10.5230 10.5230 10.8897 10.8897 11.0771 11.0771 12.2999 12.2999 12.4588 12.4588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1256 0.1256 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.4000-0.2016 ( 2268 PWs) bands (ev): -54.9102 -54.9102 -54.9094 -54.9094 -29.2622 -29.2622 -29.2567 -29.2567 -28.4858 -28.4858 -28.4790 -28.4790 -28.3426 -28.3426 -28.3362 -28.3362 -8.4602 -8.4602 -8.3169 -8.3169 -7.5974 -7.5974 -7.5810 -7.5810 3.5954 3.5954 3.7744 3.7744 4.8566 4.8566 4.9329 4.9329 6.2872 6.2872 6.8011 6.8011 6.8748 6.8748 7.0848 7.0848 7.3169 7.3169 7.4068 7.4068 7.6119 7.6119 7.8670 7.8670 10.5744 10.5744 10.8159 10.8159 10.9946 10.9946 11.1392 11.1392 12.1768 12.1768 12.3200 12.3200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9702 0.9702 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.4000-0.4032 ( 2285 PWs) bands (ev): -54.8986 -54.8986 -54.8981 -54.8981 -29.3060 -29.3060 -29.2994 -29.2994 -28.5416 -28.5416 -28.5310 -28.5310 -28.3298 -28.3298 -28.3237 -28.3237 -8.1581 -8.1581 -8.0376 -8.0376 -7.6788 -7.6788 -7.6703 -7.6703 4.0097 4.0097 4.1762 4.1762 4.4115 4.4115 4.4698 4.4698 6.0345 6.0345 6.2627 6.2627 6.7061 6.7061 6.9600 6.9600 7.1949 7.1949 7.2738 7.2738 7.7473 7.7473 8.0204 8.0204 11.0821 11.0821 11.1140 11.1140 11.2324 11.2324 11.3465 11.3465 11.8893 11.8893 11.9878 11.9878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.4000-0.6047 ( 2290 PWs) bands (ev): -54.8870 -54.8870 -54.8867 -54.8867 -29.3602 -29.3602 -29.3526 -29.3526 -28.5875 -28.5875 -28.5751 -28.5751 -28.3126 -28.3126 -28.3078 -28.3078 -7.9230 -7.9230 -7.7782 -7.7782 -7.7734 -7.7734 -7.6374 -7.6374 4.1657 4.1657 4.3019 4.3019 4.3172 4.3172 4.4716 4.4716 5.4067 5.4067 5.6759 5.6759 6.3103 6.3103 6.3973 6.3973 7.4331 7.4331 7.6046 7.6046 8.1568 8.1568 8.3698 8.3698 10.9411 10.9411 11.4035 11.4035 11.4652 11.4652 11.5626 11.5626 11.6460 11.6460 11.9055 11.9055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.4000 0.8063 ( 2280 PWs) bands (ev): -54.8821 -54.8821 -54.8821 -54.8821 -29.3856 -29.3856 -29.3777 -29.3777 -28.6034 -28.6034 -28.5906 -28.5906 -28.3047 -28.3047 -28.3008 -28.3008 -7.9147 -7.9147 -7.8199 -7.8199 -7.6448 -7.6448 -7.5451 -7.5451 4.0038 4.0038 4.2994 4.2994 4.3434 4.3434 4.5550 4.5550 5.2826 5.2826 5.6445 5.6445 5.9843 5.9843 6.1534 6.1534 7.7092 7.7092 7.7689 7.7689 8.2698 8.2698 8.4275 8.4275 10.7859 10.7859 11.2384 11.2384 11.4941 11.4941 11.7509 11.7509 11.7656 11.7656 11.9428 11.9428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9966 0.9966 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.8633 ev ! total energy = -421.15206436 Ry Harris-Foulkes estimate = -421.15206437 Ry estimated scf accuracy < 7.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -162.09443990 Ry hartree contribution = 105.48227416 Ry xc contribution = -70.19852369 Ry ewald contribution = -294.34102556 Ry smearing contrib. (-TS) = -0.00034938 Ry convergence has been achieved in 18 iterations Writing output data file VO2.save init_run : 1.43s CPU 1.52s WALL ( 1 calls) electrons : 73.08s CPU 74.84s WALL ( 1 calls) Called by init_run: wfcinit : 1.07s CPU 1.11s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 61.50s CPU 62.99s WALL ( 18 calls) sum_band : 10.24s CPU 10.48s WALL ( 18 calls) v_of_rho : 0.12s CPU 0.13s WALL ( 19 calls) v_h : 0.01s CPU 0.01s WALL ( 19 calls) v_xc : 0.11s CPU 0.12s WALL ( 19 calls) newd : 1.13s CPU 1.15s WALL ( 19 calls) mix_rho : 0.08s CPU 0.07s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.10s WALL ( 1665 calls) cegterg : 59.89s CPU 61.15s WALL ( 810 calls) Called by sum_band: sum_band:bec : 2.03s CPU 2.05s WALL ( 810 calls) addusdens : 0.91s CPU 0.93s WALL ( 18 calls) Called by *egterg: h_psi : 31.57s CPU 32.40s WALL ( 3425 calls) s_psi : 1.90s CPU 1.95s WALL ( 3425 calls) g_psi : 0.08s CPU 0.06s WALL ( 2570 calls) cdiaghg : 22.32s CPU 22.54s WALL ( 3380 calls) cegterg:over : 1.62s CPU 1.67s WALL ( 2570 calls) cegterg:upda : 1.20s CPU 1.21s WALL ( 2570 calls) cegterg:last : 0.48s CPU 0.50s WALL ( 812 calls) cdiaghg:chol : 1.33s CPU 1.27s WALL ( 3380 calls) cdiaghg:inve : 0.78s CPU 0.80s WALL ( 3380 calls) cdiaghg:para : 1.28s CPU 1.36s WALL ( 6760 calls) Called by h_psi: h_psi:vloc : 26.62s CPU 27.43s WALL ( 3425 calls) h_psi:vnl : 4.91s CPU 4.90s WALL ( 3425 calls) add_vuspsi : 2.50s CPU 2.40s WALL ( 3425 calls) General routines calbec : 3.16s CPU 3.30s WALL ( 4235 calls) fft : 0.20s CPU 0.25s WALL ( 573 calls) ffts : 0.02s CPU 0.02s WALL ( 148 calls) fftw : 28.20s CPU 28.92s WALL ( 595592 calls) interpolate : 0.08s CPU 0.09s WALL ( 148 calls) Parallel routines fft_scatter : 13.41s CPU 13.88s WALL ( 596313 calls) PWSCF : 1m17.37s CPU 1m20.69s WALL This run was terminated on: 20:58: 7 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=